Rigid-body dynamics in the isothermal-isobaric ensemble: a test on the accuracy and computational efficiency

We have developed a time-reversible rigid-body (rRB) molecular dynamics algorithm in the isothermal-isobaric (NPT) ensemble. The algorithm is an extension of rigid-body dynamics [Matubayasi and Nakahara, J Chem Phys 1999, 110, 3291] to the NPT ensemble on the basis of non-Hamiltonian statistical mechanics [Martyna, G. J. et al., J Chem Phys 1994, 101, 4177]. A series of MD simulations of water as well as fully hydrated lipid bilayer systems have been undertaken to investigate the accuracy and efficiency of the algorithm. The rRB algorithm was shown to be superior to the state-of-the-art constraint-dynamics algorithm SHAKE/RATTLE/ROLL, with respect to computational efficiency. However, it was revealed that both algorithms produced accurate trajectories of molecules in the NPT as well as NVT ensembles, as long as a reasonably short time step was used. A couple of multiple time-step (MTS) integration schemes were also examined. The advantage of the rRB algorithm for computational efficiency increased when the MD simulation was carried out using MTS on parallel processing computer systems; total computer time for MTS-MD of a lipid bilayer using 64 processors was reduced by about 40% using rRB instead of SHAKE/RATTLE/ROLL.     

Investigation of the rigid amorphous fraction in Nylon-6

A three-phase model, comprising crystalline, mobile amorphous, and rigid amorphous fractions (χ _c, χ _MA, χ _RA, respectively) has been applied in the study of semicrystalline Nylon-6. The samples studied were Nylon-6 alpha phase prepared by subsequent annealing of a parent sample slowly cooled from the melt. The treated samples were annealed at 110°C, then briefly heated to 136°C, then re-annealed at 110°C. Temperature-modulated differential scanning calorimetry (TMDSC) measurements allow the devitrification of the rigid amorphous fraction to be examined. We observe a lower endotherm, termed the ‘annealing’ peak in the non-reversing heat flow after annealing at 110°C. By brief heating above this lower endotherm and immediately quenching in LN₂-cooled glass beads, the glass transition temperature and χ _RA decrease substantially, χ _MA increases, and the annealing peak disappears. The annealing peak corresponds to the point at which partial de-vitrification of the rigid amorphous fraction (RAF) occurs. Re-annealing at 110°C causes the glass transition and χ _RA to increase, and χ _MA to decrease. None of these treatments affected the measured degree of crystallinity, but it cannot be excluded that crystal reorganization or recrystallization may also occur at the annealing peak, contributing to the de-vitrification of the rigid amorphous fraction. Using a combined approach of thermal analysis with wide and small angle X-ray scattering, we analyze the location of the rigid amorphous and mobile amorphous fractions within the context of the Heterogeneous and Homogeneous Stack Models. Results show the homogeneous stack model is the correct one for Nylon-6. The cooperativity length (ξ_A) increases with a decrease of rigid amorphous fraction, or, increase of the mobile amorphous fraction. Devitrification of some of the RAF leads to the broadening of the glass transition region and shift of T _g.     

《山西大学学报(自然科学版)》基金论文的统计分析

采用文献计量学方法，对《山西大学学报(自然科学版)》1994年～2003年刊载的基金论文数量、稿件来源、学科分布、论文合作度、项目来源等进行统计分析与归纳研究，结果表明：十年间《学报》刊载的基金论文的比例基本上呈逐年增长的趋势，尤其是2002年～2003年基金论文的刊载率超出高等学校自然科学学报评比标准中规定的年基金项目及重大课题论文达到40％刊载率的指标，基金论文居前三位的学科为数学、生命科学、化学学科，基金项目来源广泛，从量化的角度表明了《学报》的学术价值和学术水平，并在统计分析的基础上就进一步提高《学报》的学术质量提出了几点建议。     

筏形基础一地基共同作用非线性数值分析

结合大型有限元软件ANSYS，建立了筏形基础一地基相互作用体系的全三维有限元模型．考虑土体的弹塑性性质，模拟基础和地基交界面上的状态非线性，采用中厚板理论分析筏板，对筏形基础的受力进行了非线性数值分析．结果表明，考虑地基非线性特性时，地基反力及基础沉降的计算结果更接近实际．     

多头小直径深层搅拌防渗墙在水利工程中的应用

对多头小直径深层搅拌防渗墙在水利工程中应用的原理和设计、施工的方法进行了论述,并对工程实例应用的效果进行了评价.     

桩基低应变完整性测试的多次波分析

为了准确识别桩基低应变完整性测试中桩基缺陷的程度和深度．必须进一步研究速度信号中多次波的影响．利用反射波法成功地模拟出桩基动测中包含透射和多次反射波影响的速度曲线，可处理任意个不等距反射界面的情况．使得应力波在桩基中的传播规律有了进一步的认识；同时提出了相应的多次波反演新方法．可以反演包含透射和多次反射影响的速度波信号．该方法只需准确识别每次的第1个速度波．就可以准确识别桩基缺陷所对应界面的波阻抗变化规律及其对应深度．数值算例说明该方法是确实可行的．     

载荷板尺寸效应的试验研究

在试验室模拟路基现场的工况,建立平板载荷试验模型,进行了地基系数与载荷板尺寸的相关性试验,并与理论公式进行了对比。根据试验成果归纳出不同载荷板尺寸的地基系数间的换算公式。     

考虑位移的非极限土压力计算

运用弹塑性有限元程序计算基坑支护结构和土体的应力状态，采用优化方法来研究基坑支护结构偏离土体方向使土体达到主动极限平衡时的主动极限位移。大量数值计算表明：主动极限位移随土层深度增加而增加，但到一定深度后其增量为零。在此基础上研究了上海软土地区基坑支护结构主动极限位移的近似公式，并推导归纳了基坑支护结构考虑位移的非极限土压力计算公式，工程实测资料证实了访近似公式的有效性和实用性．     

强夯—塑料板排水法在粉土和粉质粘土地基加固中的试验研究

针对黄河中下游粉土、粉质粘土成层地基,通过插设塑料排水板和不插排水板条件下强夯对比试验研究,证实了插设塑料排水板可以有效的降低强夯时超静孔隙水压力峰值,加快其消散,缩短强夯施工工期;提高强夯夯沉,减少振动对土体的扰动,缩短触变恢复时间,因而人工塑料排水板在强夯处理此类地基中是十分有效的。     

冲击荷载下地基下沉量预测

冲击荷载加固地基，场地地基下沉量的计算可用于估计其它地基加固效果指标。本文采用三种方法对地基下沉量进行计算，工程实例表明极限孔隙比法预测结果最好。